methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate

C16H12Cl2O4S — CID 1331301

IUPACmethyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)/C=C/c2ccccc2)c(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2O4S/c1-22-16(19)12-9-15(14(18)10-13(12)17)23(20,21)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
InChIKeyDRECQVYLGPBAGS-BQYQJAHWSA-N
MW371.24 g/mol
LogP4.22
Rot. Bonds4

About methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate

methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate (PubChem CID 1331301) has the molecular formula C16H12Cl2O4S and a molecular weight of 371.24 g/mol. Its IUPAC name is methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate
PubChem CID1331301
Molecular FormulaC16H12Cl2O4S
Molecular Weight371.24 g/mol
Exact Mass369.98
IUPAC Namemethyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)/C=C/c2ccccc2)c(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2O4S/c1-22-16(19)12-9-15(14(18)10-13(12)17)23(20,21)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
InChIKeyDRECQVYLGPBAGS-BQYQJAHWSA-N
XLogP4.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate?
The IUPAC name of methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate (CID 1331301) is methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate?
The canonical SMILES for methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)/C=C/c2ccccc2)c(Cl)cc1Cl.
What is the InChIKey of methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate?
The InChIKey is DRECQVYLGPBAGS-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12Cl2O4S/c1-22-16(19)12-9-15(14(18)10-13(12)17)23(20,21)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+.
What are the key properties of methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate?
methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate has a molecular weight of 371.24 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-5-[(E)-2-phenylethenyl]sulfonylbenzoate is sourced from PubChem (CID 1331301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).